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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba3Al3Ga2 by Materials Project

Ba3Ga2Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Ga and six equivalent Al atoms. There are three shorter (3.47 Å) and one longer (3.50 Å) Ba–Ga bond lengths. All Ba–Al bond lengths are 3.53 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ba–Ga bond lengths are 3.85 Å. Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Ga–Al bond lengths are 2.72 Å. Al is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Ga, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2AlGa3 by Materials Project

Ba2Ga3Al crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to nine Ga and three equivalent Al atoms. There are a spread of Ba–Ga bond distances ranging from 3.33–3.74 Å. There are one shorter (3.44 Å) and two longer (3.73 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to nine Ga and three equivalent Al atoms. There are a spread of Ba–Ga bond distances ranging from 3.32–3.74 Å. There are two shorter (3.34 Å) and one longer (3.49 Å) Ba–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, three Ga, and one Al atom. All Ga–Ga bond lengths are 2.86 Å. The Ga–Al bond length is 2.79 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, two Ga, and two equivalent Al atoms. The Ga–Ga bond length is 2.82 Å. Both Ga–Al bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ba, three Ga, and one Al atom. The Ga–Al bond length is 2.84 Å. Al is bonded in a 10-coordinate geometry to six Ba and four Ga atoms.

36 MATERIALS SCIENCE↗